GENERAL INFO

Title: 000244876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.37388950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4755 -2.1851 -1.6316 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5642 -102.3956 -115.3750 -2.7656 0.6225 -0.9950

JOB |

Energies

Energy Value Units
SCF Done: -1163.37391622 Eh
Zero-point correction 0.307208 Eh
Thermal correction to Energy 0.327013 Eh
Thermal correction to Enthalpy 0.327958 Eh
Thermal correction to Gibbs Free Energy 0.256367 Eh
Sum of electronic and zero-point Energies -1163.066708 Eh
Sum of electronic and thermal Energies -1163.046903 Eh
Sum of electronic and thermal Enthalpies -1163.045959 Eh
Sum of electronic and thermal Free Energies -1163.117549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2364 -2.5682 1.7112 5.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3237 -103.3994 -114.9139 3.0374 1.7101 1.7884

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